formic acid;4-[(3-hydroxyphenyl)methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]piperazine-1-carboxamide

C22H34N4O4 — CID 154906827

IUPACformic acid;4-[(3-hydroxyphenyl)methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]piperazine-1-carboxamide
SMILESO=C(NC1(CN2CCCCC2)CC1)N1CCN(Cc2cccc(O)c2)CC1.O=CO
InChIInChI=1S/C21H32N4O2.CH2O2/c26-19-6-4-5-18(15-19)16-23-11-13-25(14-12-23)20(27)22-21(7-8-21)17-24-9-2-1-3-10-24;2-1-3/h4-6,15,26H,1-3,7-14,16-17H2,(H,22,27);1H,(H,2,3)
InChIKeyHSQLZVNONNIHJB-UHFFFAOYSA-N
MW418.54 g/mol
LogP1.94
Rot. Bonds5

About formic acid;4-[(3-hydroxyphenyl)methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]piperazine-1-carboxamide

formic acid;4-[(3-hydroxyphenyl)methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]piperazine-1-carboxamide (PubChem CID 154906827) has the molecular formula C22H34N4O4 and a molecular weight of 418.54 g/mol. Its IUPAC name is formic acid;4-[(3-hydroxyphenyl)methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]piperazine-1-carboxamide.

Molecular Properties

Compound Nameformic acid;4-[(3-hydroxyphenyl)methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]piperazine-1-carboxamide
PubChem CID154906827
Molecular FormulaC22H34N4O4
Molecular Weight418.54 g/mol
Exact Mass418.26
IUPAC Nameformic acid;4-[(3-hydroxyphenyl)methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]piperazine-1-carboxamide
SMILESO=C(NC1(CN2CCCCC2)CC1)N1CCN(Cc2cccc(O)c2)CC1.O=CO
InChIInChI=1S/C21H32N4O2.CH2O2/c26-19-6-4-5-18(15-19)16-23-11-13-25(14-12-23)20(27)22-21(7-8-21)17-24-9-2-1-3-10-24;2-1-3/h4-6,15,26H,1-3,7-14,16-17H2,(H,22,27);1H,(H,2,3)
InChIKeyHSQLZVNONNIHJB-UHFFFAOYSA-N
XLogP1.94
TPSA96.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropyl-1-[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 138806824
1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 59140032
4-[4-[(3-hydroxyphenyl)methyl]piperazine-1-carbonyl]-4-methylcyclohexan-1-one
CID 128556874
2-(1,4-dimethylpiperazin-2-yl)-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
CID 74230901
N-[1-(aminomethyl)cyclopentyl]-3-(pyrrolidin-1-ylmethyl)benzamide
CID 119567704
4-[(3-hydroxyphenyl)methyl]-N-methylpiperazine-1-carbothioamide
CID 100570111
2-hydroxy-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 71922355
[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-[1-(2-methylphenyl)cyclopropyl]methanone
CID 126792256
1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 119873868
1-cyclopropyl-3-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]propan-1-one
CID 75396630
2-amino-1-[4-[(3-hydroxyphenyl)methyl]piperazin-1-yl]-3-methylpentan-1-one;dihydrochloride
CID 119873857
formic acid;(3S,4S)-9-[(3-hydroxyphenyl)methyl]-4-methyl-1-oxa-9-azaspiro[5.5]undecane-3,4-diol
CID 154916032

Frequently Asked Questions

What is the IUPAC name of formic acid;4-[(3-hydroxyphenyl)methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]piperazine-1-carboxamide?
The IUPAC name of formic acid;4-[(3-hydroxyphenyl)methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]piperazine-1-carboxamide (CID 154906827) is formic acid;4-[(3-hydroxyphenyl)methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]piperazine-1-carboxamide.
What is the SMILES notation for formic acid;4-[(3-hydroxyphenyl)methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]piperazine-1-carboxamide?
The canonical SMILES for formic acid;4-[(3-hydroxyphenyl)methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]piperazine-1-carboxamide is O=C(NC1(CN2CCCCC2)CC1)N1CCN(Cc2cccc(O)c2)CC1.O=CO.
What is the InChIKey of formic acid;4-[(3-hydroxyphenyl)methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]piperazine-1-carboxamide?
The InChIKey is HSQLZVNONNIHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2.CH2O2/c26-19-6-4-5-18(15-19)16-23-11-13-25(14-12-23)20(27)22-21(7-8-21)17-24-9-2-1-3-10-24;2-1-3/h4-6,15,26H,1-3,7-14,16-17H2,(H,22,27);1H,(H,2,3).
What are the key properties of formic acid;4-[(3-hydroxyphenyl)methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]piperazine-1-carboxamide?
formic acid;4-[(3-hydroxyphenyl)methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]piperazine-1-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;4-[(3-hydroxyphenyl)methyl]-N-[1-(piperidin-1-ylmethyl)cyclopropyl]piperazine-1-carboxamide is sourced from PubChem (CID 154906827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).